Mrv1652304202021002D          

 62 61  0  0  1  0            999 V2000
   33.6870   -6.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7259   -7.1077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.7646   -6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6869   -5.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8034   -7.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9758   -8.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4811   -8.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9429   -6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6573   -7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3718   -6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0863   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8007   -7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5153   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2297   -6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9442   -7.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6587   -6.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3731   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0876   -7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8021   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5166   -7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2311   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9455   -7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6600   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3745   -7.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0890   -6.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0890   -5.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5443   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2588   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9732   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6877   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4022   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1166   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8311   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5456   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2600   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9745   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6890   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4035   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1179   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8324   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5469   -8.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2613   -8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2613   -9.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8264   -5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5408   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2553   -5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9698   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6842   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3988   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1132   -5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8277   -5.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5422   -5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2566   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9711   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6856   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4001   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.8290   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5435   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2580   -5.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9724   -5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9724   -4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 15 14  1  0  0  0  0
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 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 53 52  2  0  0  0  0
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 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
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 61 60  1  0  0  0  0
 62 61  2  0  0  0  0
  4 61  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB112274

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C55H94O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,52H,4-6,9,12-15,18,21-24,29-51H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-

> <INCHI_KEY>
RHWAKRNYKAWEPQ-HTINPRBKSA-N

> <FORMULA>
C55H94O6

> <MOLECULAR_WEIGHT>
851.3313

> <EXACT_MASS>
850.70504074

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
109.29054019315925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <ALOGPS_LOGP>
10.59

> <JCHEM_LOGP>
18.530892404333333

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366707

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
266.39390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadecanoyloxy)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB112274

> <GENERIC_NAME>
TG(18:3(9Z,12Z,15Z)/16:0/18:3(9Z,12Z,15Z))

$$$$